3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane

C21H33NO — CID 144504819

IUPAC3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane
SMILESCC.CC.Cc1cc(CCCN)cc(C)c1Oc1ccccc1
InChIInChI=1S/C17H21NO.2C2H6/c1-13-11-15(7-6-10-18)12-14(2)17(13)19-16-8-4-3-5-9-16;2*1-2/h3-5,8-9,11-12H,6-7,10,18H2,1-2H3;2*1-2H3
InChIKeyCFRFSDDFKLQRSM-UHFFFAOYSA-N
MW315.50 g/mol
LogP6.04
Rot. Bonds5

About 3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane

3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane (PubChem CID 144504819) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane
PubChem CID144504819
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane
SMILESCC.CC.Cc1cc(CCCN)cc(C)c1Oc1ccccc1
InChIInChI=1S/C17H21NO.2C2H6/c1-13-11-15(7-6-10-18)12-14(2)17(13)19-16-8-4-3-5-9-16;2*1-2/h3-5,8-9,11-12H,6-7,10,18H2,1-2H3;2*1-2H3
InChIKeyCFRFSDDFKLQRSM-UHFFFAOYSA-N
XLogP6.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(2-aminoethyl)-2,6-dimethylphenoxy]aniline
CID 144504905
3-(3-methyl-2-phenoxyphenyl)propan-1-amine
CID 91527505
ethane;4-[4-(3-hydroxypropyl)-2,6-dimethylphenoxy]phenol;S-phenylthiohydroxylamine
CID 144504897
5-(3-phenoxyphenyl)pentan-1-amine
CID 175525700
3-(3-chloro-4-methoxy-5-methylphenyl)propan-1-amine
CID 84783186
benzene;3-phenylpropan-1-amine
CID 174865683
3-phenylpropan-1-amine;propane
CID 70273467
5-(3-aminopropyl)-2-methoxy-3-methylbenzonitrile
CID 117292799
4-(3-bromo-4-methoxy-5-methylphenyl)butan-1-amine
CID 117433058
3-(2-phenoxyphenyl)propan-1-amine;phosphane
CID 175469418
4-(2-methyl-4-phenoxyphenyl)heptan-1-amine
CID 83937212
2-[3,5-dimethyl-4-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine
CID 60904917

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane?
The IUPAC name of 3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane (CID 144504819) is 3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane.
What is the SMILES notation for 3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane?
The canonical SMILES for 3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane is CC.CC.Cc1cc(CCCN)cc(C)c1Oc1ccccc1.
What is the InChIKey of 3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane?
The InChIKey is CFRFSDDFKLQRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.2C2H6/c1-13-11-15(7-6-10-18)12-14(2)17(13)19-16-8-4-3-5-9-16;2*1-2/h3-5,8-9,11-12H,6-7,10,18H2,1-2H3;2*1-2H3.
What are the key properties of 3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane?
3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane has a molecular weight of 315.50 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-phenoxyphenyl)propan-1-amine;ethane is sourced from PubChem (CID 144504819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).